I have read papers regarding special k points for different unit cells but i am unable to understand that how can i calculate the k points for fcc unit cell, and how can i calculate for different structures too.
I have tried to convert the refined phase into ASCII format but I got only two columns rather than refined data, difference plot data. How can I get the complete refined data from high score plus...
02 March 2019 1,966 3 View
Is there any software available who can use simple crystal information and create the data in .cif format.
31 December 2016 8,522 3 View
We have a vacuum manifold in our lab and we want to connect our diffusion pump to our vacuum manifold through some hoses but we are confused about the hoses like what type of hoses we can use....
07 August 2016 3,986 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...
06 August 2024 1,989 3 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
I wanted to know whether we can observe the synergistic/antagonistic/additive properties of combinations or mixtures of compounds through docking analysis. But during docking preparation any...
28 July 2024 7,413 6 View
Hello; I am conducting a CFD study on two-phase flow in a separator, utilizing refrigerant as the working fluid. For this study, I have implemented pressure inlet and pressure outlet boundary...
25 July 2024 2,309 5 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...
25 July 2024 9,058 4 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View